3-(2-Benzothiazolyl)coumarin
Basic information
- CAS
1032-98-0- Standard SMILES
O=c1oc2ccccc2cc1-c1nc2ccccc2s1- InChIKey
KMZRPGPWSFZJLB-UHFFFAOYSA-N- Molecular formula
- C16H9NO2S
- Average molar mass
- 279.3 g/mol
- Monoisotopic mass
- 279.0353997
Names & identifiers
- Preferred name
- 3-(2-Benzothiazolyl)coumarin
- IUPAC
- 3-(1,3-benzothiazol-2-yl)chromen-2-one
- English name
- 3-(2-benzothiazolyl)-2H-1-benzopyran-2-one
- Molecular formula
- C16H9NO2S
- Molecular weight
- 279.31
Names & synonyms
1032-98-03-(2-Benzothiazolyl)coumarin3-(1,3-benzothiazol-2-yl)-2H-chromen-2-one3-(1,3-benzothiazol-2-yl)chromen-2-one2H-1-Benzopyran-2-one, 3-(2-benzothiazolyl)-3-(benzo[d]thiazol-2-yl)-2H-chromen-2-one3-(2-benzothiazolyl)-2H-1-Benzopyran-2-one3-(1,3-Benzothiazol-2-yl)-2H-1-benzopyran-2-one3-(Benzothiazol-2-yl)coumarinNSC701113CBMicro_023061ChemDiv1_000651
Show more names
3-BENZOTHIAZOL-2-YL-CHROMEN-2-ONE
SCHEMBL4586333SCHEMBL6932718CHEMBL1973580HMS588N13DTXSID10327917KMZRPGPWSFZJLB-UHFFFAOYSA-N3-benzothiazol-2-ylchromen-2-oneBAA03298
Database identifiers
- CAS
1032-98-0- PubChem CID
- 395989
- DTXSID
DTXSID10327917- ChEMBL
CHEMBL1973580- EC Number
- 151-061-6
- Nikkaji
- J736.557H
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 67.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 436
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
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Related reactions
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Compound notes
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